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	hartrees
Energy at 0K	-343.700330
Energy at 298.15K
HF Energy	-343.700330
Nuclear repulsion energy	270.384493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3032	7.20
2	A₁	2943	2845	187.00
3	A₁	1523	1473	5.47
4	A₁	1243	1201	22.53
5	A₁	982	950	75.20
6	A₁	757	732	0.21
7	A₁	454	439	19.20
8	A₂	1402	1355	0.00
9	A₂	1249	1207	0.00
10	A₂	933	902	0.00
11	E	3133	3028	30.50
11	E	3133	3028	30.50
12	E	2927	2829	25.01
12	E	2927	2829	25.01
13	E	1506	1456	1.30
13	E	1506	1456	1.30
14	E	1440	1392	19.06
14	E	1440	1392	19.06
15	E	1328	1284	1.03
15	E	1328	1284	1.03
16	E	1184	1145	206.48
16	E	1184	1145	206.48
17	E	1077	1041	72.89
17	E	1077	1041	72.90
18	E	945	914	52.91
18	E	945	914	52.91
19	E	532	514	7.49
19	E	532	514	7.49
20	E	291	281	0.08
20	E	291	281	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.333	0.178
C2	-1.154	-0.666	0.178
C3	1.154	-0.666	0.178
O4	-1.165	0.673	-0.262
O5	1.165	0.673	-0.262
O6	0.000	-1.345	-0.262
H7	0.000	2.328	-0.257
H8	0.000	1.388	1.279
H9	-2.016	-1.164	-0.257
H10	-1.202	-0.694	1.279
H11	2.016	-1.164	-0.257
H12	1.202	-0.694	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3086	2.3086	1.4096	1.4096	2.7142	1.0856	1.1019	3.2381	2.6005	3.2381	2.6005
C2	2.3086		2.3086	1.4096	2.7142	1.4096	3.2381	2.6005	1.0856	1.1019	3.2381	2.6005
C3	2.3086	2.3086		2.7142	1.4096	1.4096	3.2381	2.6005	3.2381	2.6005	1.0856	1.1019
O4	1.4096	1.4096	2.7142		2.3302	2.3302	2.0239	2.0596	2.0239	2.0596	3.6729	3.1373
O5	1.4096	2.7142	1.4096	2.3302		2.3302	2.0239	2.0596	3.6729	3.1373	2.0239	2.0596
O6	2.7142	1.4096	1.4096	2.3302	2.3302		3.6729	3.1373	2.0239	2.0596	2.0239	2.0596
H7	1.0856	3.2381	3.2381	2.0239	2.0239	3.6729		1.8004	4.0314	3.5959	4.0314	3.5959
H8	1.1019	2.6005	2.6005	2.0596	2.0596	3.1373	1.8004		3.5959	2.4034	3.5959	2.4034
H9	3.2381	1.0856	3.2381	2.0239	3.6729	2.0239	4.0314	3.5959		1.8004	4.0314	3.5959
H10	2.6005	1.1019	2.6005	2.0596	3.1373	2.0596	3.5959	2.4034	1.8004		3.5959	2.4034
H11	3.2381	3.2381	1.0856	3.6729	2.0239	2.0239	4.0314	3.5959	4.0314	3.5959		1.8004
H12	2.6005	2.6005	1.1019	3.1373	2.0596	2.0596	3.5959	2.4034	3.5959	2.4034	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.946	C1	O5	C3	109.946
C2	O6	C3	109.946	O4	C1	O5	111.491
O4	C1	H7	107.697	O4	C1	H8	109.577
O4	C2	O6	111.491	O4	C2	H9	107.697
O4	C2	H10	109.577	O5	C1	H7	107.697
O5	C1	H8	109.577	O5	C3	O6	111.491
O5	C3	H11	107.697	O5	C3	H12	109.577
O6	C2	H9	107.697	O6	C2	H10	109.577
O6	C3	H11	107.697	O6	C3	H12	109.577
H7	C1	H8	110.779	H9	C2	H10	110.779
H11	C3	H12	110.779

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.143
2	C	0.143
3	C	0.143
4	O	-0.285
5	O	-0.285
6	O	-0.285
7	H	0.106
8	H	0.037
9	H	0.106
10	H	0.037
11	H	0.106
12	H	0.037

<r²>	126.792
(<r²>)^1/2	11.260

All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)